vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 09:45:42 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.455 0.269 0.485- 6 1.63 5 1.64 2 0.539 0.494 0.366- 6 1.64 8 1.65 3 0.311 0.359 0.696- 7 1.64 5 1.65 4 0.253 0.613 0.610- 18 0.97 7 1.66 5 0.325 0.241 0.582- 10 1.49 9 1.49 1 1.64 3 1.65 6 0.584 0.349 0.428- 11 1.48 12 1.49 1 1.63 2 1.64 7 0.240 0.503 0.734- 14 1.49 13 1.49 3 1.64 4 1.66 8 0.566 0.656 0.357- 15 1.49 17 1.50 16 1.50 2 1.65 9 0.348 0.112 0.651- 5 1.49 10 0.203 0.238 0.496- 5 1.49 11 0.643 0.268 0.319- 6 1.48 12 0.682 0.373 0.539- 6 1.49 13 0.094 0.483 0.755- 7 1.49 14 0.311 0.552 0.855- 7 1.49 15 0.438 0.720 0.316- 8 1.49 16 0.673 0.687 0.258- 8 1.50 17 0.605 0.708 0.492- 8 1.50 18 0.341 0.649 0.594- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.454676140 0.268703430 0.484620130 0.538510360 0.493778050 0.365520210 0.311339070 0.359344420 0.696271440 0.252539820 0.612544090 0.610379150 0.324848510 0.241226910 0.581569230 0.584396570 0.348964680 0.428003630 0.240181750 0.502544610 0.734055710 0.565579840 0.655967860 0.357140690 0.347642690 0.111527170 0.651040880 0.203413100 0.238136540 0.495770540 0.643343520 0.267993140 0.318585140 0.681527660 0.372944590 0.538548420 0.094263180 0.483247270 0.755446890 0.310878310 0.552192470 0.854984940 0.438004570 0.720410860 0.315735640 0.672967970 0.686556160 0.257707770 0.604663420 0.707865470 0.491791740 0.341309970 0.648570530 0.593885510 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 10 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.45467614 0.26870343 0.48462013 0.53851036 0.49377805 0.36552021 0.31133907 0.35934442 0.69627144 0.25253982 0.61254409 0.61037915 0.32484851 0.24122691 0.58156923 0.58439657 0.34896468 0.42800363 0.24018175 0.50254461 0.73405571 0.56557984 0.65596786 0.35714069 0.34764269 0.11152717 0.65104088 0.20341310 0.23813654 0.49577054 0.64334352 0.26799314 0.31858514 0.68152766 0.37294459 0.53854842 0.09426318 0.48324727 0.75544689 0.31087831 0.55219247 0.85498494 0.43800457 0.72041086 0.31573564 0.67296797 0.68655616 0.25770777 0.60466342 0.70786547 0.49179174 0.34130997 0.64857053 0.59388551 position of ions in cartesian coordinates (Angst): 4.54676140 2.68703430 4.84620130 5.38510360 4.93778050 3.65520210 3.11339070 3.59344420 6.96271440 2.52539820 6.12544090 6.10379150 3.24848510 2.41226910 5.81569230 5.84396570 3.48964680 4.28003630 2.40181750 5.02544610 7.34055710 5.65579840 6.55967860 3.57140690 3.47642690 1.11527170 6.51040880 2.03413100 2.38136540 4.95770540 6.43343520 2.67993140 3.18585140 6.81527660 3.72944590 5.38548420 0.94263180 4.83247270 7.55446890 3.10878310 5.52192470 8.54984940 4.38004570 7.20410860 3.15735640 6.72967970 6.86556160 2.57707770 6.04663420 7.07865470 4.91791740 3.41309970 6.48570530 5.93885510 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1351 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3654275E+03 (-0.1429618E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.98083870 -Hartree energ DENC = -2620.91702580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78695323 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01144819 eigenvalues EBANDS = -272.13665117 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.42748476 eV energy without entropy = 365.43893295 energy(sigma->0) = 365.43130082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3639201E+03 (-0.3522089E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.98083870 -Hartree energ DENC = -2620.91702580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78695323 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00150901 eigenvalues EBANDS = -636.06972506 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.50736807 eV energy without entropy = 1.50585906 energy(sigma->0) = 1.50686506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.9710901E+02 (-0.9677508E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.98083870 -Hartree energ DENC = -2620.91702580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78695323 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02310009 eigenvalues EBANDS = -733.20032311 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.60163890 eV energy without entropy = -95.62473899 energy(sigma->0) = -95.60933893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4640035E+01 (-0.4629149E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.98083870 -Hartree energ DENC = -2620.91702580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78695323 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02945497 eigenvalues EBANDS = -737.84671278 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24167369 eV energy without entropy = -100.27112866 energy(sigma->0) = -100.25149202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9226745E-01 (-0.9223328E-01) number of electron 49.9999966 magnetization augmentation part 2.6699986 magnetization Broyden mixing: rms(total) = 0.22206E+01 rms(broyden)= 0.22196E+01 rms(prec ) = 0.27326E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.98083870 -Hartree energ DENC = -2620.91702580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78695323 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02911247 eigenvalues EBANDS = -737.93863774 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33394114 eV energy without entropy = -100.36305362 energy(sigma->0) = -100.34364530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8667511E+01 (-0.3093873E+01) number of electron 49.9999972 magnetization augmentation part 2.1073767 magnetization Broyden mixing: rms(total) = 0.11699E+01 rms(broyden)= 0.11695E+01 rms(prec ) = 0.13027E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1662 1.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.98083870 -Hartree energ DENC = -2724.10983962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.57266634 PAW double counting = 3102.13443502 -3040.54627591 entropy T*S EENTRO = 0.03224797 eigenvalues EBANDS = -631.36565403 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66643034 eV energy without entropy = -91.69867831 energy(sigma->0) = -91.67717966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8199177E+00 (-0.1818246E+00) number of electron 49.9999973 magnetization augmentation part 2.0197600 magnetization Broyden mixing: rms(total) = 0.48499E+00 rms(broyden)= 0.48492E+00 rms(prec ) = 0.59039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2606 1.1389 1.3822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.98083870 -Hartree energ DENC = -2750.41196882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.67512363 PAW double counting = 4727.77622892 -4666.29593961 entropy T*S EENTRO = 0.03357227 eigenvalues EBANDS = -606.23951891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84651262 eV energy without entropy = -90.88008488 energy(sigma->0) = -90.85770337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3778444E+00 (-0.5456164E-01) number of electron 49.9999972 magnetization augmentation part 2.0412831 magnetization Broyden mixing: rms(total) = 0.17061E+00 rms(broyden)= 0.17059E+00 rms(prec ) = 0.23027E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4606 2.1765 1.1026 1.1026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.98083870 -Hartree energ DENC = -2765.31839644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91579010 PAW double counting = 5441.43660453 -5379.95557331 entropy T*S EENTRO = 0.02861417 eigenvalues EBANDS = -592.19169711 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46866817 eV energy without entropy = -90.49728235 energy(sigma->0) = -90.47820623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8393308E-01 (-0.1255750E-01) number of electron 49.9999972 magnetization augmentation part 2.0455959 magnetization Broyden mixing: rms(total) = 0.43575E-01 rms(broyden)= 0.43549E-01 rms(prec ) = 0.84390E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4667 2.3439 1.1413 1.1413 1.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.98083870 -Hartree energ DENC = -2780.61381330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.91472059 PAW double counting = 5735.77170941 -5674.34091403 entropy T*S EENTRO = 0.02595051 eigenvalues EBANDS = -577.75837817 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38473509 eV energy without entropy = -90.41068560 energy(sigma->0) = -90.39338526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.4104156E-02 (-0.4331090E-02) number of electron 49.9999973 magnetization augmentation part 2.0370198 magnetization Broyden mixing: rms(total) = 0.33290E-01 rms(broyden)= 0.33273E-01 rms(prec ) = 0.58205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4155 2.1427 1.7594 0.9380 1.1187 1.1187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.98083870 -Hartree energ DENC = -2787.39543915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22516548 PAW double counting = 5775.12770878 -5713.71134612 entropy T*S EENTRO = 0.02540285 eigenvalues EBANDS = -571.26811267 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38063093 eV energy without entropy = -90.40603379 energy(sigma->0) = -90.38909855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.3704641E-02 (-0.8095146E-03) number of electron 49.9999972 magnetization augmentation part 2.0406292 magnetization Broyden mixing: rms(total) = 0.12534E-01 rms(broyden)= 0.12521E-01 rms(prec ) = 0.35845E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4915 2.6117 2.0840 1.0473 1.0473 1.0794 1.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.98083870 -Hartree energ DENC = -2788.66164979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20121236 PAW double counting = 5733.67178239 -5672.22730936 entropy T*S EENTRO = 0.02613965 eigenvalues EBANDS = -570.01050072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38433558 eV energy without entropy = -90.41047523 energy(sigma->0) = -90.39304879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.2476221E-02 (-0.5697869E-03) number of electron 49.9999972 magnetization augmentation part 2.0398785 magnetization Broyden mixing: rms(total) = 0.12049E-01 rms(broyden)= 0.12047E-01 rms(prec ) = 0.24246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4963 2.6201 2.6201 0.9195 1.1434 1.1434 1.0139 1.0139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.98083870 -Hartree energ DENC = -2792.17043336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32516292 PAW double counting = 5739.34997512 -5677.90101654 entropy T*S EENTRO = 0.02582509 eigenvalues EBANDS = -566.63231491 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38681180 eV energy without entropy = -90.41263688 energy(sigma->0) = -90.39542016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.3279395E-02 (-0.2318466E-03) number of electron 49.9999972 magnetization augmentation part 2.0401031 magnetization Broyden mixing: rms(total) = 0.79335E-02 rms(broyden)= 0.79300E-02 rms(prec ) = 0.15115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5938 3.0552 2.5970 1.9159 1.1116 1.1116 0.9058 1.0265 1.0265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.98083870 -Hartree energ DENC = -2793.32106102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31739234 PAW double counting = 5718.41964395 -5656.96041146 entropy T*S EENTRO = 0.02537843 eigenvalues EBANDS = -565.48702332 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39009119 eV energy without entropy = -90.41546963 energy(sigma->0) = -90.39855067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3475686E-02 (-0.1329515E-03) number of electron 49.9999972 magnetization augmentation part 2.0389944 magnetization Broyden mixing: rms(total) = 0.68952E-02 rms(broyden)= 0.68933E-02 rms(prec ) = 0.10281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6691 4.0670 2.6541 1.9875 1.1412 1.1412 0.9813 1.0374 1.0062 1.0062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.98083870 -Hartree energ DENC = -2794.67975094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35188149 PAW double counting = 5726.26279269 -5664.80177521 entropy T*S EENTRO = 0.02528606 eigenvalues EBANDS = -564.16799087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39356688 eV energy without entropy = -90.41885294 energy(sigma->0) = -90.40199557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1296859E-02 (-0.2818216E-04) number of electron 49.9999972 magnetization augmentation part 2.0387463 magnetization Broyden mixing: rms(total) = 0.32233E-02 rms(broyden)= 0.32222E-02 rms(prec ) = 0.56038E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7607 4.9970 2.6855 2.2659 1.5012 1.0540 1.0540 1.1140 1.1140 0.8950 0.9266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.98083870 -Hartree energ DENC = -2795.05219893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35217056 PAW double counting = 5721.01762059 -5659.55604895 entropy T*S EENTRO = 0.02537587 eigenvalues EBANDS = -563.79777276 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39486374 eV energy without entropy = -90.42023961 energy(sigma->0) = -90.40332236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.1799081E-02 (-0.6110653E-04) number of electron 49.9999972 magnetization augmentation part 2.0391861 magnetization Broyden mixing: rms(total) = 0.38683E-02 rms(broyden)= 0.38651E-02 rms(prec ) = 0.52748E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7613 5.4073 2.6315 2.6315 1.4253 1.0523 1.0523 1.1041 1.1041 0.8845 1.0406 1.0406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.98083870 -Hartree energ DENC = -2795.21581143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35094665 PAW double counting = 5721.65007949 -5660.18790984 entropy T*S EENTRO = 0.02561275 eigenvalues EBANDS = -563.63557033 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39666282 eV energy without entropy = -90.42227556 energy(sigma->0) = -90.40520040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.4768329E-03 (-0.1925681E-04) number of electron 49.9999972 magnetization augmentation part 2.0391040 magnetization Broyden mixing: rms(total) = 0.22620E-02 rms(broyden)= 0.22610E-02 rms(prec ) = 0.30124E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7156 5.8595 2.8069 2.4133 1.6135 1.0515 1.0515 0.9933 0.9933 1.0530 1.0530 0.8490 0.8490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.98083870 -Hartree energ DENC = -2795.25298809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35138445 PAW double counting = 5723.24385226 -5661.78258532 entropy T*S EENTRO = 0.02556434 eigenvalues EBANDS = -563.59835720 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39713965 eV energy without entropy = -90.42270399 energy(sigma->0) = -90.40566110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1336090E-03 (-0.5349896E-05) number of electron 49.9999972 magnetization augmentation part 2.0390858 magnetization Broyden mixing: rms(total) = 0.14120E-02 rms(broyden)= 0.14114E-02 rms(prec ) = 0.20570E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7510 6.2894 2.8498 2.5993 1.8373 1.1612 1.1612 1.0827 0.9623 0.8567 1.0376 1.0376 0.9440 0.9440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.98083870 -Hartree energ DENC = -2795.22370289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34856750 PAW double counting = 5722.47803881 -5661.01657140 entropy T*S EENTRO = 0.02552880 eigenvalues EBANDS = -563.62512398 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39727326 eV energy without entropy = -90.42280206 energy(sigma->0) = -90.40578286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.3269504E-03 (-0.5663731E-05) number of electron 49.9999972 magnetization augmentation part 2.0391679 magnetization Broyden mixing: rms(total) = 0.63714E-03 rms(broyden)= 0.63587E-03 rms(prec ) = 0.93741E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8085 6.7955 3.5233 2.6078 2.1591 0.9967 0.9967 1.0291 1.0291 1.1377 1.1377 1.1922 1.0564 0.8966 0.7609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.98083870 -Hartree energ DENC = -2795.20615449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34633671 PAW double counting = 5723.01707906 -5661.55553156 entropy T*S EENTRO = 0.02549432 eigenvalues EBANDS = -563.64081415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39760021 eV energy without entropy = -90.42309453 energy(sigma->0) = -90.40609832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.9824121E-04 (-0.1073423E-05) number of electron 49.9999972 magnetization augmentation part 2.0391326 magnetization Broyden mixing: rms(total) = 0.56094E-03 rms(broyden)= 0.56085E-03 rms(prec ) = 0.74616E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8633 7.3082 4.0234 2.6643 2.3763 1.4941 0.9440 0.9440 1.0621 1.0621 1.1267 1.1267 1.0152 1.0152 0.8940 0.8940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.98083870 -Hartree energ DENC = -2795.20748962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34577093 PAW double counting = 5722.91221656 -5661.45088514 entropy T*S EENTRO = 0.02551864 eigenvalues EBANDS = -563.63881971 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39769845 eV energy without entropy = -90.42321709 energy(sigma->0) = -90.40620466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.5620774E-04 (-0.6924265E-06) number of electron 49.9999972 magnetization augmentation part 2.0391001 magnetization Broyden mixing: rms(total) = 0.26436E-03 rms(broyden)= 0.26429E-03 rms(prec ) = 0.36776E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9093 7.6502 4.4173 2.6933 2.3199 2.0520 0.9904 0.9904 1.0479 1.0479 1.3299 1.1330 1.1330 0.9975 0.9975 0.8986 0.8493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.98083870 -Hartree energ DENC = -2795.20250780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34569504 PAW double counting = 5722.92042774 -5661.45922858 entropy T*S EENTRO = 0.02552635 eigenvalues EBANDS = -563.64365730 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39775466 eV energy without entropy = -90.42328101 energy(sigma->0) = -90.40626344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.2948931E-04 (-0.6961674E-06) number of electron 49.9999972 magnetization augmentation part 2.0390661 magnetization Broyden mixing: rms(total) = 0.23839E-03 rms(broyden)= 0.23812E-03 rms(prec ) = 0.30057E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9107 7.6719 4.6190 2.6868 2.2942 2.2942 1.6470 0.9891 0.9891 1.0548 1.0548 1.1690 1.1690 1.1293 0.9935 0.9403 0.9403 0.8400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.98083870 -Hartree energ DENC = -2795.19779408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34587349 PAW double counting = 5722.86682108 -5661.40568865 entropy T*S EENTRO = 0.02552523 eigenvalues EBANDS = -563.64851111 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39778415 eV energy without entropy = -90.42330938 energy(sigma->0) = -90.40629256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.6057502E-05 (-0.1486645E-06) number of electron 49.9999972 magnetization augmentation part 2.0390661 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.98083870 -Hartree energ DENC = -2795.19711397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34580804 PAW double counting = 5722.61488199 -5661.15367024 entropy T*S EENTRO = 0.02551935 eigenvalues EBANDS = -563.64920527 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39779021 eV energy without entropy = -90.42330956 energy(sigma->0) = -90.40629666 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.7729 2 -79.7214 3 -79.6173 4 -79.5548 5 -93.1917 6 -93.1442 7 -92.8965 8 -92.8610 9 -39.7290 10 -39.7536 11 -39.6746 12 -39.7077 13 -39.5565 14 -39.4945 15 -39.7949 16 -39.8229 17 -39.8775 18 -43.8925 E-fermi : -5.8663 XC(G=0): -2.6797 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2025 2.00000 2 -24.0055 2.00000 3 -23.6611 2.00000 4 -23.3540 2.00000 5 -14.1641 2.00000 6 -13.3242 2.00000 7 -12.5934 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0.311E+02 0.973E+01 0.177E+02 0.802E-03 -.334E-03 0.332E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.54676 2.68703 4.84620 -0.267323 -0.154458 0.141263 5.38510 4.93778 3.65520 0.048690 -0.060626 0.017170 3.11339 3.59344 6.96271 0.075676 -0.452846 -0.264658 2.52540 6.12544 6.10379 0.022120 -0.076877 0.058787 3.24849 2.41227 5.81569 0.179518 0.248651 0.171006 5.84397 3.48965 4.28004 0.123482 0.150843 -0.130985 2.40182 5.02545 7.34056 -0.060173 0.219004 0.002136 5.65580 6.55968 3.57141 -0.038546 -0.009645 -0.099926 3.47643 1.11527 6.51041 -0.029697 0.051719 0.000361 2.03413 2.38137 4.95771 -0.036413 -0.002219 -0.009235 6.43344 2.67993 3.18585 0.025192 -0.040115 -0.010190 6.81528 3.72945 5.38548 0.005930 -0.016305 0.034179 0.94263 4.83247 7.55447 0.045151 0.031697 -0.040657 3.10878 5.52192 8.54985 -0.008516 -0.013123 0.058978 4.38005 7.20411 3.15736 -0.016013 0.050896 -0.020740 6.72968 6.86556 2.57708 -0.031437 -0.004136 0.071175 6.04663 7.07865 4.91792 0.032739 0.020699 0.029882 3.41310 6.48571 5.93886 -0.070380 0.056840 -0.008547 ----------------------------------------------------------------------------------- total drift: -0.020152 -0.014555 0.010902 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3977902056 eV energy without entropy= -90.4233095578 energy(sigma->0) = -90.40629666 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.985 0.004 4.222 2 1.234 2.974 0.005 4.213 3 1.237 2.969 0.005 4.211 4 1.247 2.939 0.011 4.197 5 0.670 0.950 0.301 1.921 6 0.670 0.963 0.314 1.947 7 0.676 0.963 0.299 1.937 8 0.687 0.980 0.204 1.872 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.73 1.14 26.05 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.387 User time (sec): 158.511 System time (sec): 0.876 Elapsed time (sec): 159.449 Maximum memory used (kb): 892524. Average memory used (kb): N/A Minor page faults: 180320 Major page faults: 0 Voluntary context switches: 2603